decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C25H38N2O5 — CID 17093920

IUPACdecyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C25H38N2O5/c1-3-5-6-7-8-9-10-11-18-32-23(28)19-22-24(29)26-16-17-27(22)25(30)20-12-14-21(15-13-20)31-4-2/h12-15,22H,3-11,16-19H2,1-2H3,(H,26,29)
InChIKeyVQPBYOWJYPXIJT-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.10
Rot. Bonds14

About decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate

decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17093920) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17093920
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Namedecyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C25H38N2O5/c1-3-5-6-7-8-9-10-11-18-32-23(28)19-22-24(29)26-16-17-27(22)25(30)20-12-14-21(15-13-20)31-4-2/h12-15,22H,3-11,16-19H2,1-2H3,(H,26,29)
InChIKeyVQPBYOWJYPXIJT-UHFFFAOYSA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933705
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17093920) is decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(OCC)cc1.
What is the InChIKey of decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is VQPBYOWJYPXIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-3-5-6-7-8-9-10-11-18-32-23(28)19-22-24(29)26-16-17-27(22)25(30)20-12-14-21(15-13-20)31-4-2/h12-15,22H,3-11,16-19H2,1-2H3,(H,26,29).
What are the key properties of decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 446.59 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).